2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine

C17H18N4O2S — CID 10497499

IUPAC2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCCCc1nc(NCc2ccc([N+](=O)[O-])cc2)c2sccc2n1
InChIInChI=1S/C17H18N4O2S/c1-2-3-4-15-19-14-9-10-24-16(14)17(20-15)18-11-12-5-7-13(8-6-12)21(22)23/h5-10H,2-4,11H2,1H3,(H,18,19,20)
InChIKeyLMROPTKYXDWJAV-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.55
Rot. Bonds7

About 2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine

2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 10497499) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID10497499
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCCCCc1nc(NCc2ccc([N+](=O)[O-])cc2)c2sccc2n1
InChIInChI=1S/C17H18N4O2S/c1-2-3-4-15-19-14-9-10-24-16(14)17(20-15)18-11-12-5-7-13(8-6-12)21(22)23/h5-10H,2-4,11H2,1H3,(H,18,19,20)
InChIKeyLMROPTKYXDWJAV-UHFFFAOYSA-N
XLogP4.55
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-butyl-N-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 100926026
2-butyl-6-nitroquinazoline
CID 101015505
6-chloro-5-ethyl-N-[(4-nitrophenyl)methyl]pyrimidin-4-amine
CID 106192647
N-[(4-methoxyphenyl)methyl]-6-nitrothieno[3,2-b]pyridin-7-amine
CID 138112469
3-tert-butyl-N-[(4-nitrophenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 65271572
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
4-butyl-2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 57231235
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
6-methyl-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid
CID 62710975
ethane;1-nitro-4-propylbenzene
CID 123575523
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
N-[(4-nitrophenyl)methyl]-1,2-benzothiazol-3-amine
CID 171594917

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine (CID 10497499) is 2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine is CCCCc1nc(NCc2ccc([N+](=O)[O-])cc2)c2sccc2n1.
What is the InChIKey of 2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is LMROPTKYXDWJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-2-3-4-15-19-14-9-10-24-16(14)17(20-15)18-11-12-5-7-13(8-6-12)21(22)23/h5-10H,2-4,11H2,1H3,(H,18,19,20).
What are the key properties of 2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine?
2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 342.42 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[(4-nitrophenyl)methyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 10497499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).